REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ijl_1_A DATA FIRST_RESID 4 DATA SEQUENCE KRLPLKPVLR IDFPPGERLG HGKVELXQLI AETGSISAAG RAXDXSYRRA DATA SEQUENCE WLLVDALNHX FRQPVICSQR XXXXXXGAAL TVFGAELLER YRGXEERXNE DATA SEQUENCE ALREDIDWLE ANRNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.005 0.000 0.988 4 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 2.910 123.406 120.500 -0.006 0.000 2.939 5 R HA 0.598 4.938 4.340 -0.001 0.000 0.254 5 R C -0.145 176.153 176.300 -0.004 0.000 1.123 5 R CA -0.932 55.165 56.100 -0.005 0.000 1.020 5 R CB 0.543 30.839 30.300 -0.006 0.000 1.206 5 R HN 0.581 nan 8.270 nan 0.000 0.491 6 L N 1.448 122.669 121.223 -0.003 0.000 2.473 6 L HA 0.295 4.635 4.340 -0.001 0.000 0.268 6 L C -1.474 175.396 176.870 -0.001 0.000 1.215 6 L CA -1.893 52.946 54.840 -0.001 0.000 0.823 6 L CB -0.042 42.017 42.059 -0.000 0.000 1.099 6 L HN 0.464 nan 8.230 nan 0.000 0.483 7 P HA 0.145 nan 4.420 nan 0.000 0.272 7 P C -0.490 176.813 177.300 0.005 0.000 1.240 7 P CA -0.490 62.612 63.100 0.003 0.000 0.791 7 P CB 0.703 32.407 31.700 0.006 0.000 0.978 8 L N 0.759 121.987 121.223 0.007 0.000 2.483 8 L HA 0.172 4.512 4.340 -0.001 0.000 0.275 8 L C 1.036 177.914 176.870 0.015 0.000 1.220 8 L CA 0.485 55.332 54.840 0.012 0.000 0.833 8 L CB -0.215 41.856 42.059 0.019 0.000 1.102 8 L HN 0.508 nan 8.230 nan 0.000 0.490 9 K N 3.737 124.146 120.400 0.015 0.000 2.619 9 K HA 0.410 4.729 4.320 -0.001 0.000 0.251 9 K C -2.614 173.996 176.600 0.017 0.000 0.987 9 K CA -1.264 55.032 56.287 0.015 0.000 0.844 9 K CB 1.771 34.277 32.500 0.011 0.000 1.237 9 K HN 0.283 nan 8.250 nan 0.000 0.447 10 P HA 0.163 nan 4.420 nan 0.000 0.275 10 P C -0.848 176.464 177.300 0.020 0.000 1.228 10 P CA -0.579 62.532 63.100 0.018 0.000 0.786 10 P CB 1.188 32.895 31.700 0.012 0.000 0.927 11 V N 0.560 120.491 119.914 0.029 0.000 2.789 11 V HA 0.655 4.774 4.120 -0.001 0.000 0.311 11 V C -0.850 175.281 176.094 0.063 0.000 1.073 11 V CA -1.114 61.217 62.300 0.052 0.000 0.921 11 V CB 1.737 33.592 31.823 0.053 0.000 1.009 11 V HN 0.450 nan 8.190 nan 0.000 0.426 12 L N 3.869 125.145 121.223 0.089 0.000 2.334 12 L HA 0.867 5.206 4.340 -0.001 0.000 0.276 12 L C -0.273 176.724 176.870 0.211 0.000 1.014 12 L CA -0.379 54.513 54.840 0.086 0.000 0.815 12 L CB 1.619 43.649 42.059 -0.047 0.000 1.268 12 L HN 1.074 nan 8.230 nan 0.000 0.428 13 R N 3.710 124.318 120.500 0.181 0.000 2.771 13 R HA 0.755 5.094 4.340 -0.001 0.000 0.274 13 R C -1.808 174.612 176.300 0.200 0.000 0.987 13 R CA -0.685 55.550 56.100 0.224 0.000 0.908 13 R CB 1.551 31.947 30.300 0.160 0.000 1.213 13 R HN 0.684 nan 8.270 nan 0.000 0.468 14 I N 2.364 123.088 120.570 0.258 0.000 2.406 14 I HA 0.258 4.427 4.170 -0.001 0.000 0.290 14 I C -0.810 175.471 176.117 0.274 0.000 0.999 14 I CA -0.641 60.802 61.300 0.239 0.000 1.124 14 I CB 1.922 40.110 38.000 0.314 0.000 1.289 14 I HN 0.477 nan 8.210 nan 0.000 0.441 15 D N 5.635 126.126 120.400 0.152 0.000 2.348 15 D HA 0.217 4.857 4.640 -0.001 0.000 0.253 15 D C -0.711 175.664 176.300 0.124 0.000 1.161 15 D CA 0.344 54.432 54.000 0.147 0.000 0.876 15 D CB 0.637 41.474 40.800 0.062 0.000 1.160 15 D HN 0.151 nan 8.370 nan 0.000 0.459 16 F N 3.453 123.401 119.950 -0.004 0.000 2.318 16 F HA 0.291 4.818 4.527 -0.000 0.000 0.356 16 F C -1.902 173.877 175.800 -0.035 0.000 1.109 16 F CA -2.316 55.664 58.000 -0.035 0.000 1.234 16 F CB 0.848 39.800 39.000 -0.080 0.000 1.545 16 F HN 0.012 nan 8.300 nan 0.000 0.534 17 P HA 0.086 nan 4.420 nan 0.000 0.269 17 P C -1.616 175.703 177.300 0.031 0.000 1.209 17 P CA -0.768 62.352 63.100 0.034 0.000 0.776 17 P CB 0.484 32.184 31.700 -0.001 0.000 0.876 18 P HA 0.069 nan 4.420 nan 0.000 0.220 18 P C 1.268 178.585 177.300 0.029 0.000 1.154 18 P CA 0.993 64.106 63.100 0.021 0.000 0.837 18 P CB -0.001 31.705 31.700 0.011 0.000 0.815 19 G N -0.876 107.941 108.800 0.029 0.000 2.939 19 G HA2 0.032 3.991 3.960 -0.001 0.000 0.210 19 G HA3 0.032 3.991 3.960 -0.001 0.000 0.210 19 G C 0.626 175.541 174.900 0.026 0.000 1.160 19 G CA 0.142 45.254 45.100 0.020 0.000 0.770 19 G HN 0.152 nan 8.290 nan 0.000 0.543 20 E N -0.301 119.933 120.200 0.057 0.000 2.299 20 E HA 0.700 5.050 4.350 -0.001 0.000 0.265 20 E C -0.729 175.933 176.600 0.104 0.000 0.911 20 E CA -0.575 55.851 56.400 0.044 0.000 0.789 20 E CB 2.381 32.070 29.700 -0.017 0.000 1.246 20 E HN 0.046 nan 8.360 nan 0.000 0.427 21 R N 0.435 120.961 120.500 0.042 0.000 2.698 21 R HA 0.541 4.881 4.340 -0.001 0.000 0.275 21 R C -1.239 175.069 176.300 0.012 0.000 1.001 21 R CA -0.804 55.354 56.100 0.096 0.000 0.896 21 R CB 1.718 32.065 30.300 0.078 0.000 1.218 21 R HN 0.242 nan 8.270 nan 0.000 0.462 22 L N 1.663 122.951 121.223 0.109 0.000 2.377 22 L HA 0.813 5.152 4.340 -0.001 0.000 0.270 22 L C -0.681 176.249 176.870 0.100 0.000 0.991 22 L CA 0.298 55.166 54.840 0.046 0.000 0.851 22 L CB 1.493 43.599 42.059 0.077 0.000 1.218 22 L HN 0.761 nan 8.230 nan 0.000 0.420 23 G N 1.966 110.764 108.800 -0.003 0.000 2.846 23 G HA2 0.114 4.073 3.960 -0.001 0.000 0.299 23 G HA3 0.114 4.073 3.960 -0.001 0.000 0.299 23 G C 0.149 175.011 174.900 -0.063 0.000 1.242 23 G CA 0.087 45.215 45.100 0.046 0.000 0.800 23 G HN 0.597 nan 8.290 nan 0.000 0.538 24 H N 0.172 119.227 119.070 -0.026 0.000 2.353 24 H HA -0.135 4.420 4.556 -0.001 0.000 0.298 24 H C 2.355 177.636 175.328 -0.078 0.000 1.103 24 H CA 2.735 58.757 56.048 -0.043 0.000 1.293 24 H CB -0.565 29.208 29.762 0.018 0.000 1.372 24 H HN 0.498 nan 8.280 nan 0.000 0.501 25 G N 0.576 109.298 108.800 -0.131 0.000 2.402 25 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 25 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 25 G C 1.899 176.665 174.900 -0.224 0.000 1.162 25 G CA 0.610 45.597 45.100 -0.190 0.000 0.777 25 G HN 0.372 nan 8.290 nan 0.000 0.539 26 K N -0.101 120.182 120.400 -0.194 0.000 2.167 26 K HA 0.090 4.409 4.320 -0.001 0.000 0.203 26 K C 2.546 178.994 176.600 -0.253 0.000 1.052 26 K CA 0.545 56.713 56.287 -0.197 0.000 0.956 26 K CB -0.068 32.334 32.500 -0.163 0.000 0.735 26 K HN 0.197 nan 8.250 nan 0.000 0.451 27 V N 1.719 121.423 119.914 -0.349 0.000 2.358 27 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 27 V C 2.291 178.211 176.094 -0.290 0.000 1.047 27 V CA 1.725 63.788 62.300 -0.395 0.000 1.035 27 V CB -0.330 31.096 31.823 -0.663 0.000 0.658 27 V HN 0.373 nan 8.190 nan 0.000 0.452 28 E N -0.208 119.787 120.200 -0.342 0.000 2.051 28 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 28 E C 1.401 177.886 176.600 -0.191 0.000 0.991 28 E CA 0.732 56.961 56.400 -0.285 0.000 0.799 28 E CB -0.068 29.370 29.700 -0.437 0.000 0.748 28 E HN 0.387 nan 8.360 nan 0.000 0.449 32 L N 0.966 122.151 121.223 -0.062 0.000 2.156 32 L HA 0.213 4.552 4.340 -0.001 0.000 0.208 32 L C 1.913 178.763 176.870 -0.032 0.000 1.095 32 L CA 1.412 56.227 54.840 -0.042 0.000 0.770 32 L CB -0.519 41.514 42.059 -0.044 0.000 0.914 32 L HN 0.378 nan 8.230 nan 0.000 0.439 33 I N -0.921 119.623 120.570 -0.043 0.000 2.252 33 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 33 I C 2.509 178.610 176.117 -0.027 0.000 1.102 33 I CA 1.079 62.360 61.300 -0.031 0.000 1.385 33 I CB -0.435 37.540 38.000 -0.041 0.000 1.064 33 I HN 0.195 nan 8.210 nan 0.000 0.414 34 A N 0.245 123.042 122.820 -0.039 0.000 1.978 34 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 34 A C 2.203 179.774 177.584 -0.022 0.000 1.170 34 A CA 2.142 54.159 52.037 -0.034 0.000 0.636 34 A CB -0.412 18.563 19.000 -0.042 0.000 0.810 34 A HN 0.414 nan 8.150 nan 0.000 0.448 35 E N -0.567 119.621 120.200 -0.020 0.000 2.190 35 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 35 E C 1.912 178.509 176.600 -0.005 0.000 0.978 35 E CA 1.764 58.157 56.400 -0.012 0.000 0.839 35 E CB -0.115 29.578 29.700 -0.011 0.000 0.787 35 E HN 0.612 nan 8.360 nan 0.000 0.473 36 T N -4.417 110.135 114.554 -0.003 0.000 2.971 36 T HA 0.299 4.649 4.350 -0.001 0.000 0.252 36 T C 1.504 176.210 174.700 0.010 0.000 1.022 36 T CA 0.369 62.473 62.100 0.006 0.000 0.980 36 T CB 0.308 69.182 68.868 0.010 0.000 1.044 36 T HN 0.267 nan 8.240 nan 0.000 0.501 37 G N 1.029 109.834 108.800 0.007 0.000 2.179 37 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.257 37 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.257 37 G C 0.046 174.963 174.900 0.028 0.000 1.010 37 G CA 0.421 45.529 45.100 0.013 0.000 0.736 37 G HN 1.255 nan 8.290 nan 0.000 0.513 38 S N -1.434 114.286 115.700 0.035 0.000 2.575 38 S HA 0.653 5.123 4.470 -0.001 0.000 0.278 38 S C 1.229 175.875 174.600 0.076 0.000 1.139 38 S CA -0.288 57.951 58.200 0.064 0.000 0.954 38 S CB 1.211 64.447 63.200 0.060 0.000 1.054 38 S HN 0.312 nan 8.310 nan 0.000 0.483 39 I N 3.477 124.123 120.570 0.126 0.000 2.286 39 I HA -0.094 4.076 4.170 -0.001 0.000 0.245 39 I C 2.583 178.799 176.117 0.166 0.000 1.104 39 I CA 1.366 62.733 61.300 0.112 0.000 1.397 39 I CB -0.324 37.749 38.000 0.122 0.000 1.072 39 I HN 0.817 nan 8.210 nan 0.000 0.417 40 S N 1.444 117.336 115.700 0.321 0.000 2.382 40 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 40 S C 2.239 176.933 174.600 0.157 0.000 1.027 40 S CA 0.866 59.265 58.200 0.333 0.000 0.991 40 S CB -0.648 62.709 63.200 0.261 0.000 0.823 40 S HN 0.407 nan 8.310 nan 0.000 0.469 41 A N 2.509 125.391 122.820 0.104 0.000 1.877 41 A HA 0.256 4.576 4.320 -0.001 0.000 0.216 41 A C 2.584 180.194 177.584 0.043 0.000 1.186 41 A CA 1.877 53.950 52.037 0.060 0.000 0.620 41 A CB -1.591 17.436 19.000 0.044 0.000 0.822 41 A HN 0.814 nan 8.150 nan 0.000 0.443 42 A N -0.446 122.394 122.820 0.032 0.000 1.883 42 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 42 A C 2.468 180.055 177.584 0.005 0.000 1.186 42 A CA 2.221 54.261 52.037 0.004 0.000 0.624 42 A CB -1.554 17.436 19.000 -0.018 0.000 0.822 42 A HN 0.798 nan 8.150 nan 0.000 0.444 43 G N -0.912 107.900 108.800 0.020 0.000 2.459 43 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 43 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 43 G C 1.759 176.681 174.900 0.037 0.000 1.183 43 G CA 1.003 46.115 45.100 0.021 0.000 0.776 43 G HN 0.541 nan 8.290 nan 0.000 0.552 44 R N 0.796 121.328 120.500 0.054 0.000 2.112 44 R HA -0.027 4.312 4.340 -0.001 0.000 0.242 44 R C 2.131 178.449 176.300 0.031 0.000 1.137 44 R CA 0.752 56.879 56.100 0.045 0.000 0.944 44 R CB -0.642 29.686 30.300 0.047 0.000 0.857 44 R HN 0.419 nan 8.270 nan 0.000 0.435 50 Y N 1.686 122.011 120.300 0.041 0.000 2.165 50 Y HA -0.073 4.477 4.550 -0.001 0.000 0.286 50 Y C 2.677 178.643 175.900 0.110 0.000 1.155 50 Y CA 2.284 60.423 58.100 0.066 0.000 1.164 50 Y CB -0.184 38.296 38.460 0.034 0.000 0.978 50 Y HN 0.832 nan 8.280 nan 0.000 0.513 51 R N 0.268 120.873 120.500 0.175 0.000 2.115 51 R HA -0.264 4.075 4.340 -0.001 0.000 0.239 51 R C 2.455 178.815 176.300 0.101 0.000 1.133 51 R CA 2.321 58.492 56.100 0.119 0.000 0.935 51 R CB -0.332 30.021 30.300 0.089 0.000 0.853 51 R HN 0.340 nan 8.270 nan 0.000 0.433 52 R N -0.478 120.058 120.500 0.059 0.000 2.081 52 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 52 R C 2.356 178.656 176.300 -0.001 0.000 1.131 52 R CA 1.440 57.562 56.100 0.036 0.000 0.960 52 R CB -0.334 29.981 30.300 0.026 0.000 0.856 52 R HN 0.339 nan 8.270 nan 0.000 0.436 53 A N 0.127 122.922 122.820 -0.041 0.000 1.883 53 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 53 A C 1.910 179.414 177.584 -0.132 0.000 1.186 53 A CA 1.380 53.357 52.037 -0.100 0.000 0.624 53 A CB -0.934 17.991 19.000 -0.124 0.000 0.822 53 A HN 0.644 nan 8.150 nan 0.000 0.444 54 W N 0.488 121.553 121.300 -0.392 0.000 2.381 54 W HA -0.106 4.554 4.660 -0.001 0.000 0.301 54 W C 1.720 178.145 176.519 -0.157 0.000 1.205 54 W CA 1.664 58.796 57.345 -0.355 0.000 1.285 54 W CB -0.207 28.968 29.460 -0.475 0.000 1.133 54 W HN 0.253 nan 8.180 nan 0.000 0.521 55 L N 0.249 121.550 121.223 0.131 0.000 2.127 55 L HA -0.270 4.070 4.340 -0.001 0.000 0.211 55 L C 2.427 179.209 176.870 -0.147 0.000 1.089 55 L CA 1.146 55.987 54.840 0.002 0.000 0.757 55 L CB -0.813 41.307 42.059 0.102 0.000 0.899 55 L HN 0.111 nan 8.230 nan 0.000 0.434 56 L N -1.330 119.811 121.223 -0.136 0.000 2.056 56 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 56 L C 2.519 179.268 176.870 -0.202 0.000 1.078 56 L CA 0.799 55.551 54.840 -0.147 0.000 0.749 56 L CB -0.478 41.508 42.059 -0.121 0.000 0.901 56 L HN 0.048 nan 8.230 nan 0.000 0.433 57 V N 0.090 119.835 119.914 -0.282 0.000 2.287 57 V HA -0.362 3.758 4.120 -0.001 0.000 0.248 57 V C 2.182 178.051 176.094 -0.375 0.000 1.053 57 V CA 2.309 64.409 62.300 -0.334 0.000 1.027 57 V CB -0.538 31.027 31.823 -0.430 0.000 0.646 57 V HN 0.484 nan 8.190 nan 0.000 0.447 58 D N -0.093 119.960 120.400 -0.578 0.000 2.123 58 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 58 D C 2.127 178.374 176.300 -0.089 0.000 0.992 58 D CA 1.494 55.230 54.000 -0.441 0.000 0.833 58 D CB -0.205 40.156 40.800 -0.730 0.000 0.954 58 D HN 0.380 nan 8.370 nan 0.000 0.455 59 A N 0.191 122.927 122.820 -0.140 0.000 1.883 59 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 59 A C 2.412 179.962 177.584 -0.057 0.000 1.186 59 A CA 1.340 53.326 52.037 -0.085 0.000 0.624 59 A CB -1.024 17.909 19.000 -0.113 0.000 0.822 59 A HN 0.377 nan 8.150 nan 0.000 0.444 60 L N -0.348 120.833 121.223 -0.069 0.000 2.079 60 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 60 L C 1.578 178.489 176.870 0.068 0.000 1.081 60 L CA 1.169 56.014 54.840 0.010 0.000 0.752 60 L CB -0.509 41.532 42.059 -0.030 0.000 0.896 60 L HN 0.372 nan 8.230 nan 0.000 0.433 61 N N -1.478 117.204 118.700 -0.030 0.000 2.461 61 N HA 0.006 4.745 4.740 -0.001 0.000 0.188 61 N C 0.049 175.358 175.510 -0.336 0.000 1.134 61 N CA 0.397 53.365 53.050 -0.136 0.000 0.878 61 N CB -0.019 38.336 38.487 -0.219 0.000 0.972 61 N HN 0.431 nan 8.380 nan 0.000 0.456 65 R N -0.242 120.242 120.500 -0.027 0.000 2.115 65 R HA 0.036 4.376 4.340 -0.001 0.000 0.226 65 R C -0.255 175.948 176.300 -0.162 0.000 1.100 65 R CA 0.990 57.026 56.100 -0.105 0.000 0.980 65 R CB -0.028 30.197 30.300 -0.124 0.000 0.875 65 R HN 0.508 nan 8.270 nan 0.000 0.445 66 Q N 0.445 120.067 119.800 -0.296 0.000 2.301 66 Q HA 0.365 4.705 4.340 -0.001 0.000 0.267 66 Q C -2.531 173.412 176.000 -0.096 0.000 1.035 66 Q CA -2.569 53.093 55.803 -0.234 0.000 0.856 66 Q CB 1.635 30.185 28.738 -0.313 0.000 1.337 66 Q HN -0.122 nan 8.270 nan 0.000 0.450 67 P HA -0.061 nan 4.420 nan 0.000 0.267 67 P C 0.009 177.382 177.300 0.122 0.000 1.200 67 P CA 0.123 63.227 63.100 0.006 0.000 0.772 67 P CB 0.700 32.383 31.700 -0.029 0.000 0.855 68 V N 2.154 122.124 119.914 0.094 0.000 3.085 68 V HA 0.137 4.256 4.120 -0.001 0.000 0.245 68 V C 0.978 177.061 176.094 -0.018 0.000 1.114 68 V CA 1.041 63.377 62.300 0.061 0.000 1.108 68 V CB -0.176 31.654 31.823 0.012 0.000 0.798 68 V HN 0.414 nan 8.190 nan 0.000 0.471 69 I N 0.090 120.641 120.570 -0.032 0.000 2.689 69 I HA 0.548 4.718 4.170 -0.001 0.000 0.299 69 I C -0.760 175.340 176.117 -0.029 0.000 1.059 69 I CA -0.623 60.650 61.300 -0.044 0.000 1.055 69 I CB 2.160 40.117 38.000 -0.073 0.000 1.243 69 I HN 0.277 nan 8.210 nan 0.000 0.425 70 C N 1.290 120.583 119.300 -0.011 0.000 3.171 70 C HA 0.775 5.235 4.460 -0.001 0.000 0.308 70 C C 0.027 175.031 174.990 0.023 0.000 1.334 70 C CA -0.745 58.276 59.018 0.005 0.000 1.473 70 C CB 1.051 28.795 27.740 0.007 0.000 1.866 70 C HN 0.750 nan 8.230 nan 0.000 0.465 71 S N 1.429 117.152 115.700 0.039 0.000 2.600 71 S HA 0.625 5.095 4.470 -0.001 0.000 0.265 71 S C -0.329 174.292 174.600 0.035 0.000 1.325 71 S CA -0.450 57.781 58.200 0.051 0.000 1.002 71 S CB 0.548 63.787 63.200 0.065 0.000 0.921 71 S HN 1.011 nan 8.310 nan 0.000 0.554 72 Q N -0.643 119.177 119.800 0.035 0.000 2.814 72 Q HA 0.559 4.898 4.340 -0.001 0.000 0.322 72 Q C -1.209 174.807 176.000 0.026 0.000 0.888 72 Q CA -1.378 54.441 55.803 0.026 0.000 0.768 72 Q CB 0.947 29.696 28.738 0.019 0.000 1.443 72 Q HN 0.556 nan 8.270 nan 0.000 0.497 81 A N -0.387 122.463 122.820 0.050 0.000 2.498 81 A HA 1.100 5.420 4.320 -0.001 0.000 0.298 81 A C -0.332 177.262 177.584 0.017 0.000 1.075 81 A CA -0.134 51.928 52.037 0.041 0.000 0.714 81 A CB 1.991 21.022 19.000 0.052 0.000 1.299 81 A HN 1.998 nan 8.150 nan 0.000 0.407 82 A N 0.539 123.362 122.820 0.005 0.000 2.609 82 A HA 0.698 5.018 4.320 -0.001 0.000 0.291 82 A C -1.171 176.399 177.584 -0.023 0.000 1.096 82 A CA -0.561 51.471 52.037 -0.008 0.000 0.684 82 A CB 0.644 19.642 19.000 -0.004 0.000 1.282 82 A HN 0.913 nan 8.150 nan 0.000 0.412 83 L N 2.045 123.247 121.223 -0.036 0.000 2.380 83 L HA 0.333 4.673 4.340 -0.001 0.000 0.273 83 L C 1.344 178.193 176.870 -0.035 0.000 1.138 83 L CA -0.288 54.521 54.840 -0.052 0.000 0.832 83 L CB 1.060 43.074 42.059 -0.076 0.000 1.124 83 L HN 1.002 nan 8.230 nan 0.000 0.454 84 T N -0.707 113.833 114.554 -0.024 0.000 2.726 84 T HA 0.148 4.497 4.350 -0.001 0.000 0.294 84 T C 1.427 176.123 174.700 -0.007 0.000 1.013 84 T CA -0.889 61.214 62.100 0.004 0.000 0.996 84 T CB 1.210 70.106 68.868 0.046 0.000 1.016 84 T HN 0.266 nan 8.240 nan 0.000 0.529 85 V N 0.618 120.542 119.914 0.017 0.000 2.250 85 V HA -0.161 3.959 4.120 -0.001 0.000 0.250 85 V C 2.088 178.187 176.094 0.008 0.000 1.060 85 V CA 2.469 64.777 62.300 0.013 0.000 1.030 85 V CB -1.243 30.599 31.823 0.031 0.000 0.643 85 V HN 0.885 nan 8.190 nan 0.000 0.445 86 F N 1.526 121.435 119.950 -0.069 0.000 2.126 86 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 86 F C 2.180 177.894 175.800 -0.142 0.000 1.096 86 F CA 1.787 59.726 58.000 -0.101 0.000 1.255 86 F CB -0.648 38.289 39.000 -0.104 0.000 0.997 86 F HN 0.156 nan 8.300 nan 0.000 0.479 87 G N -0.274 108.352 108.800 -0.290 0.000 2.418 87 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 87 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 87 G C 1.795 176.487 174.900 -0.348 0.000 1.158 87 G CA 0.760 45.642 45.100 -0.364 0.000 0.771 87 G HN 0.592 nan 8.290 nan 0.000 0.545 88 A N 0.650 123.333 122.820 -0.229 0.000 1.933 88 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 88 A C 2.146 179.605 177.584 -0.209 0.000 1.175 88 A CA 1.980 53.913 52.037 -0.173 0.000 0.628 88 A CB -0.395 18.543 19.000 -0.104 0.000 0.814 88 A HN 0.453 nan 8.150 nan 0.000 0.444 89 E N -0.872 119.164 120.200 -0.273 0.000 2.051 89 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 89 E C 1.948 178.337 176.600 -0.352 0.000 0.991 89 E CA 1.195 57.435 56.400 -0.267 0.000 0.799 89 E CB -0.234 29.328 29.700 -0.230 0.000 0.748 89 E HN 0.491 nan 8.360 nan 0.000 0.449 90 L N 0.917 121.755 121.223 -0.641 0.000 1.989 90 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 90 L C 2.214 178.927 176.870 -0.262 0.000 1.071 90 L CA 1.458 55.953 54.840 -0.574 0.000 0.749 90 L CB -0.617 40.901 42.059 -0.902 0.000 0.890 90 L HN 0.169 nan 8.230 nan 0.000 0.431 91 L N -0.414 120.666 121.223 -0.239 0.000 2.012 91 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 91 L C 2.511 179.362 176.870 -0.031 0.000 1.073 91 L CA 2.004 56.774 54.840 -0.116 0.000 0.748 91 L CB -0.919 41.063 42.059 -0.128 0.000 0.891 91 L HN 0.407 nan 8.230 nan 0.000 0.431 92 E N -0.166 119.995 120.200 -0.065 0.000 2.077 92 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 92 E C 2.404 178.999 176.600 -0.009 0.000 0.989 92 E CA 1.363 57.745 56.400 -0.031 0.000 0.800 92 E CB -0.230 29.442 29.700 -0.047 0.000 0.746 92 E HN 0.407 nan 8.360 nan 0.000 0.452 93 R N -0.838 119.647 120.500 -0.025 0.000 2.096 93 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 93 R C 2.351 178.678 176.300 0.044 0.000 1.127 93 R CA 1.667 57.766 56.100 -0.002 0.000 0.968 93 R CB -1.067 29.223 30.300 -0.016 0.000 0.861 93 R HN 0.361 nan 8.270 nan 0.000 0.440 94 Y N 0.705 120.978 120.300 -0.045 0.000 2.224 94 Y HA -0.149 4.401 4.550 -0.001 0.000 0.289 94 Y C 1.755 177.650 175.900 -0.008 0.000 1.146 94 Y CA 1.478 59.571 58.100 -0.013 0.000 1.182 94 Y CB 0.070 38.521 38.460 -0.015 0.000 0.983 94 Y HN -0.017 nan 8.280 nan 0.000 0.524 95 R N 0.863 121.438 120.500 0.125 0.000 2.081 95 R HA -0.034 4.305 4.340 -0.001 0.000 0.235 95 R C 1.526 177.801 176.300 -0.042 0.000 1.131 95 R CA 0.808 56.936 56.100 0.046 0.000 0.960 95 R CB -1.681 28.652 30.300 0.056 0.000 0.856 95 R HN 0.427 nan 8.270 nan 0.000 0.436 99 E N 1.685 121.838 120.200 -0.078 0.000 2.051 99 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 99 E C 0.872 177.447 176.600 -0.042 0.000 0.991 99 E CA 0.859 57.232 56.400 -0.045 0.000 0.799 99 E CB 0.154 29.835 29.700 -0.032 0.000 0.748 99 E HN 0.031 nan 8.360 nan 0.000 0.449 103 E N 1.785 121.977 120.200 -0.014 0.000 2.058 103 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 103 E C 1.754 178.348 176.600 -0.009 0.000 0.997 103 E CA 1.660 58.054 56.400 -0.010 0.000 0.801 103 E CB -0.040 29.653 29.700 -0.012 0.000 0.746 103 E HN 0.397 nan 8.360 nan 0.000 0.450 104 A N 0.925 123.737 122.820 -0.014 0.000 1.972 104 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 104 A C 2.013 179.590 177.584 -0.011 0.000 1.169 104 A CA 0.999 53.027 52.037 -0.014 0.000 0.635 104 A CB -0.338 18.651 19.000 -0.019 0.000 0.810 104 A HN 0.148 nan 8.150 nan 0.000 0.446 105 L N -1.349 119.870 121.223 -0.007 0.000 2.611 105 L HA 0.130 4.470 4.340 -0.001 0.000 0.229 105 L C 2.288 179.166 176.870 0.013 0.000 1.137 105 L CA -0.033 54.807 54.840 0.000 0.000 0.901 105 L CB -0.322 41.739 42.059 0.003 0.000 1.098 105 L HN 0.426 nan 8.230 nan 0.000 0.456 106 R N 0.703 121.210 120.500 0.011 0.000 2.083 106 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 106 R C 2.180 178.500 176.300 0.034 0.000 1.137 106 R CA 1.512 57.624 56.100 0.020 0.000 0.951 106 R CB 0.064 30.372 30.300 0.013 0.000 0.851 106 R HN 0.247 nan 8.270 nan 0.000 0.434 107 E N 0.591 120.809 120.200 0.029 0.000 2.110 107 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 107 E C 1.416 178.061 176.600 0.075 0.000 0.988 107 E CA 1.288 57.714 56.400 0.043 0.000 0.804 107 E CB -0.071 29.639 29.700 0.018 0.000 0.745 107 E HN 0.352 nan 8.360 nan 0.000 0.458 108 D N 0.451 120.881 120.400 0.050 0.000 2.117 108 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 108 D C 2.046 178.446 176.300 0.167 0.000 0.982 108 D CA 0.512 54.556 54.000 0.074 0.000 0.828 108 D CB -0.055 40.753 40.800 0.012 0.000 0.967 108 D HN 0.206 nan 8.370 nan 0.000 0.464 109 I N 1.807 122.444 120.570 0.111 0.000 2.163 109 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 109 I C 1.837 178.022 176.117 0.113 0.000 1.085 109 I CA 1.306 62.667 61.300 0.102 0.000 1.347 109 I CB -1.017 37.018 38.000 0.059 0.000 1.044 109 I HN -0.064 nan 8.210 nan 0.000 0.408 110 D N -0.369 120.096 120.400 0.109 0.000 2.133 110 D HA -0.261 4.379 4.640 -0.001 0.000 0.195 110 D C 1.938 178.325 176.300 0.146 0.000 0.997 110 D CA 1.187 55.248 54.000 0.102 0.000 0.840 110 D CB -0.442 40.413 40.800 0.092 0.000 0.947 110 D HN 0.512 nan 8.370 nan 0.000 0.452 111 W N 1.116 122.414 121.300 -0.003 0.000 2.381 111 W HA -0.045 4.615 4.660 -0.000 0.000 0.301 111 W C 1.990 178.508 176.519 -0.002 0.000 1.205 111 W CA 0.893 58.237 57.345 -0.002 0.000 1.285 111 W CB -0.291 29.168 29.460 -0.002 0.000 1.133 111 W HN -0.084 nan 8.180 nan 0.000 0.521 112 L N 0.387 121.754 121.223 0.239 0.000 2.083 112 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 112 L C 2.404 179.224 176.870 -0.083 0.000 1.083 112 L CA 1.813 56.675 54.840 0.037 0.000 0.752 112 L CB -0.840 41.310 42.059 0.151 0.000 0.899 112 L HN -0.026 nan 8.230 nan 0.000 0.433 113 E N 0.322 120.506 120.200 -0.028 0.000 2.072 113 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 113 E C 2.141 178.686 176.600 -0.091 0.000 0.985 113 E CA 1.300 57.675 56.400 -0.042 0.000 0.801 113 E CB -0.065 29.632 29.700 -0.005 0.000 0.750 113 E HN 0.368 nan 8.360 nan 0.000 0.452 114 A N 0.472 123.218 122.820 -0.124 0.000 2.015 114 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 114 A C 1.866 179.315 177.584 -0.225 0.000 1.163 114 A CA 1.438 53.383 52.037 -0.153 0.000 0.646 114 A CB -0.373 18.534 19.000 -0.154 0.000 0.806 114 A HN 0.223 nan 8.150 nan 0.000 0.448 115 N N -0.870 117.626 118.700 -0.340 0.000 2.373 115 N HA -0.008 4.731 4.740 -0.001 0.000 0.181 115 N C 0.716 176.090 175.510 -0.227 0.000 1.082 115 N CA -0.026 52.800 53.050 -0.373 0.000 0.885 115 N CB 0.031 38.109 38.487 -0.682 0.000 0.977 115 N HN 0.475 nan 8.380 nan 0.000 0.462 116 R N 2.241 122.642 120.500 -0.165 0.000 2.522 116 R HA 0.010 4.350 4.340 -0.001 0.000 0.284 116 R C 0.145 176.396 176.300 -0.082 0.000 1.032 116 R CA -0.032 56.007 56.100 -0.101 0.000 1.049 116 R CB 0.166 30.422 30.300 -0.072 0.000 0.956 116 R HN 0.127 nan 8.270 nan 0.000 0.422 117 N N 5.472 124.134 118.700 -0.064 0.000 2.440 117 N HA -0.025 4.715 4.740 -0.001 0.000 0.265 117 N C -1.495 173.991 175.510 -0.040 0.000 1.239 117 N CA -1.226 51.794 53.050 -0.050 0.000 0.909 117 N CB 0.987 39.450 38.487 -0.040 0.000 1.066 117 N HN 0.523 nan 8.380 nan 0.000 0.474 118 P HA -0.161 nan 4.420 nan 0.000 0.215 118 P C -0.272 177.014 177.300 -0.023 0.000 1.157 118 P CA 1.105 64.187 63.100 -0.030 0.000 0.863 118 P CB 0.183 31.865 31.700 -0.029 0.000 0.787 119 Q N 0.000 119.787 119.800 -0.021 0.000 2.315 119 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 119 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 119 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481